(5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H20N2O4S2 — CID 70382622

IUPAC(5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSC1CNCC1SC1=C(C(=O)O)N2C(=O)C(C(C)O)[C@H]2C1
InChIInChI=1S/C14H20N2O4S2/c1-6(17)11-7-3-8(12(14(19)20)16(7)13(11)18)22-10-5-15-4-9(10)21-2/h6-7,9-11,15,17H,3-5H2,1-2H3,(H,19,20)/t6?,7-,9?,10?,11?/m1/s1
InChIKeyUKPQJTUUXMTGNN-YGLTZNPRSA-N
MW344.46 g/mol
LogP0.33
Rot. Bonds5

About (5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70382622) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70382622
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC Name(5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSC1CNCC1SC1=C(C(=O)O)N2C(=O)C(C(C)O)[C@H]2C1
InChIInChI=1S/C14H20N2O4S2/c1-6(17)11-7-3-8(12(14(19)20)16(7)13(11)18)22-10-5-15-4-9(10)21-2/h6-7,9-11,15,17H,3-5H2,1-2H3,(H,19,20)/t6?,7-,9?,10?,11?/m1/s1
InChIKeyUKPQJTUUXMTGNN-YGLTZNPRSA-N
XLogP0.33
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787715
6-(1-hydroxyethyl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13231314
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787805
(5R)-3-(1-ethanimidoyl-4-hydroxypyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67788148
(5R)-3-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67794170
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyrimidin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22819768
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
3-(3-aminobut-1-enylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70520207
(5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787832

Frequently Asked Questions

What is the IUPAC name of (5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70382622) is (5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSC1CNCC1SC1=C(C(=O)O)N2C(=O)C(C(C)O)[C@H]2C1.
What is the InChIKey of (5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UKPQJTUUXMTGNN-YGLTZNPRSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c1-6(17)11-7-3-8(12(14(19)20)16(7)13(11)18)22-10-5-15-4-9(10)21-2/h6-7,9-11,15,17H,3-5H2,1-2H3,(H,19,20)/t6?,7-,9?,10?,11?/m1/s1.
What are the key properties of (5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70382622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).